2-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 451315
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c1(ncc(s1)CNC(=O)C1N(CC2(C1)CCNCC2)C)c1ccccc1
• Canonical SMILES: CN1CC2(CC1C(=O)NCc1cnc(s1)c1ccccc1)CCNCC2
• InChI: InChI=1S/C20H26N4OS/c1-24-14-20(7-9-21-10-8-20)11-17(24)18(25)22-12-16-13-23-19(26-16)15-5-3-2-4-6-15/h2-6,13,17,21H,7-12,14H2,1H3,(H,22,25)
• InChIKey: PFHFUSMCZWYIAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: 2-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: 2-methyl-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.124918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.5391784
• LogD (pH = 7.4): -1.3662853
• Log P: 1.846145
• 摩尔折射率: 114.8845 cm^3
• 极化性: 41.43922 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.89
• LOG S: -3.52
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4